3,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-azanium; methyl sulfate

Systemtic Name: 3,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-azanium; methyl sulfate Openeye Name: 3,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-ammonium; methyl sulfate CAS Name: 3,3-bis[(E)-1-oxooctadec-9-enoxy]propyl-trimethylammonium; methyl sulfate IUPAC Name: 3,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethylazanium; methyl sulfate Traditional Name: 3,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-ammonium; methyl sulfate Formula: C43H83NO8S MolecularWeight: 774.18602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CC[N+](C)(C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C42H80NO4.CH4O4S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(44)46-42(38-39-43(3,4)5)47-41(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-6(2,3)4/h20-23,42H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/b22-20+,23-21+;